3-(4-dodecylanilino)-3-hydroxypropane-1-sulfonic acid

C21H37NO4S — CID 141171182

IUPAC3-(4-dodecylanilino)-3-hydroxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCCc1ccc(NC(O)CCS(=O)(=O)O)cc1
InChIInChI=1S/C21H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)22-21(23)17-18-27(24,25)26/h13-16,21-23H,2-12,17-18H2,1H3,(H,24,25,26)
InChIKeyKVTRLAMNQXZAPD-UHFFFAOYSA-N
MW399.60 g/mol
LogP5.16
Rot. Bonds16

About 3-(4-dodecylanilino)-3-hydroxypropane-1-sulfonic acid

3-(4-dodecylanilino)-3-hydroxypropane-1-sulfonic acid (PubChem CID 141171182) has the molecular formula C21H37NO4S and a molecular weight of 399.60 g/mol. Its IUPAC name is 3-(4-dodecylanilino)-3-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-dodecylanilino)-3-hydroxypropane-1-sulfonic acid
PubChem CID141171182
Molecular FormulaC21H37NO4S
Molecular Weight399.60 g/mol
Exact Mass399.24
IUPAC Name3-(4-dodecylanilino)-3-hydroxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCCc1ccc(NC(O)CCS(=O)(=O)O)cc1
InChIInChI=1S/C21H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)22-21(23)17-18-27(24,25)26/h13-16,21-23H,2-12,17-18H2,1H3,(H,24,25,26)
InChIKeyKVTRLAMNQXZAPD-UHFFFAOYSA-N
XLogP5.16
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.60
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(1-hydroxynonylamino)benzenesulfonic acid
CID 57221182
N-heptan-4-yl-4-pentylaniline
CID 63421629
(4-hexylphenyl)methanesulfonic acid
CID 87108805
[(4-heptylanilino)-phosphonomethyl]phosphonic acid
CID 5277463
N-(1-chlorobutyl)-4-dodecylaniline
CID 141225879
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
1-anilinohexadecan-1-ol
CID 173133122
3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid
CID 101315880
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
N-methyl-4-nonadecylaniline
CID 175903606

Frequently Asked Questions

What is the IUPAC name of 3-(4-dodecylanilino)-3-hydroxypropane-1-sulfonic acid?
The IUPAC name of 3-(4-dodecylanilino)-3-hydroxypropane-1-sulfonic acid (CID 141171182) is 3-(4-dodecylanilino)-3-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 3-(4-dodecylanilino)-3-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 3-(4-dodecylanilino)-3-hydroxypropane-1-sulfonic acid is CCCCCCCCCCCCc1ccc(NC(O)CCS(=O)(=O)O)cc1.
What is the InChIKey of 3-(4-dodecylanilino)-3-hydroxypropane-1-sulfonic acid?
The InChIKey is KVTRLAMNQXZAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)22-21(23)17-18-27(24,25)26/h13-16,21-23H,2-12,17-18H2,1H3,(H,24,25,26).
What are the key properties of 3-(4-dodecylanilino)-3-hydroxypropane-1-sulfonic acid?
3-(4-dodecylanilino)-3-hydroxypropane-1-sulfonic acid has a molecular weight of 399.60 g/mol, XLogP of 5.16, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dodecylanilino)-3-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 141171182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).